TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.382 | Formula: C17H14N4O4S
H donors: 2 H acceptors: 3 LogP: 1.32 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NS(=O)(=O)c1ccc(cc1)/N=C/c1coc2c(c1=O)cccc2
InChi: 1S/C17H14N4O4S/c18-17(19)21-26(23,24)13-7-5-12(6-8-13)20-9-11-10-25-15-4-2-1-3-14(15)16(11)22/h1-10H,(H4,18,19,21)/b20-9+
InChiKey: LXRFPFHAOYHABY-AWQFTUOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	carbonic anhydrase I	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase XII	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase IX	Starlite/ChEMBL	References
Homo sapiens	carbonic anhydrase II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania mexicana	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania donovani	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania braziliensis	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus multilocularis	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania major	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus granulosus	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Putative carbonic anhydrase 5 precursor	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania infantum	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	carbonic anhydrase XII	354 aa	295 aa	23.1 %
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase II	260 aa	259 aa	32.0 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	ribonuclease H1, putative	0.0363	0.2548	1
Echinococcus multilocularis	snurportin 1	0.0285	0.1964	0.7672
Echinococcus granulosus	KRAB A domain containing protein	0.0031	0.0069	0.0124
Leishmania major	ribonuclease H1, putative	0.0363	0.2548	1
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Giardia lamblia	Ribonuclease H	0.0363	0.2548	1
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.084	0.3197
Schistosoma mansoni	hypothetical protein	0.0134	0.084	0.0806
Entamoeba histolytica	hypothetical protein	0.0022	0	0.5
Trichomonas vaginalis	reverse transcriptases, putative	0.0031	0.0069	0.027
Brugia malayi	hypothetical protein	0.0031	0.0069	0.0124
Echinococcus granulosus	snurportin 1	0.0285	0.1964	0.7672
Brugia malayi	reverse transcriptase	0.0031	0.0069	0.0124
Trypanosoma brucei	SLACS retrotransposable element (part), putative	0.0031	0.0069	0.0031
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.1688	0.6625
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0134	0.084	0.4167
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0031	0.0069	0.0124
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0285	0.1964	1
Toxoplasma gondii	hypothetical protein	0.0134	0.084	0.3197
Loa Loa (eye worm)	hypothetical protein	0.0134	0.084	0.4167
Trypanosoma brucei	carbonic anhydrase-like protein	0.0248	0.1688	0.1657
Trypanosoma brucei	RNA helicase, putative	0.1362	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0038	0.0126	0.035
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0038	0.0126	0.035
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.084	0.3197
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0031	0.0069	0.0124
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Echinococcus multilocularis	RNA directed DNA polymerase	0.0031	0.0069	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0134	0.084	0.4167
Treponema pallidum	ribonuclease H (rnhA)	0.0363	0.2548	0.5
Brugia malayi	hypothetical protein	0.0031	0.0069	0.0124
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0069	0.0031
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0363	0.2548	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0038	0.0126	0.035
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.084	0.0806
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Trypanosoma brucei	unspecified product	0.0394	0.2778	0.2751
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.084	0.3197
Trypanosoma brucei	hypothetical protein, conserved	0.0394	0.2778	0.2751
Brugia malayi	RNase H family protein	0.0363	0.2548	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0126	0.0088
Echinococcus multilocularis	geminin	0.0157	0.1008	0.3867
Loa Loa (eye worm)	carbonic anhydrase 3	0.0248	0.1688	0.8569
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0038	0.0126	0.035
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0394	0.2778	0.2751
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0038	0.0126	0.0457
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0031	0.0069	0.0124
Echinococcus granulosus	carbonic anhydrase II	0.0248	0.1688	0.6574
Trypanosoma brucei	ingi protein (ORF1)	0.0394	0.2778	0.2751
Echinococcus granulosus	ribonuclease H1	0.0363	0.2548	1
Echinococcus granulosus	carbonic anhydrase	0.0134	0.084	0.3197
Leishmania major	carbonic anhydrase-like protein	0.0248	0.1688	0.6625
Brugia malayi	Zinc knuckle family protein	0.0031	0.0069	0.0124
Schistosoma mansoni	phosphoglucomutase	0.0363	0.2548	0.252
Trypanosoma cruzi	hypothetical protein, conserved	0.0031	0.0069	0.027
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.1688	0.8569
Echinococcus multilocularis	carbonic anhydrase II	0.0248	0.1688	0.6574
Brugia malayi	Zinc knuckle family protein	0.0031	0.0069	0.0124
Echinococcus granulosus	geminin	0.0157	0.1008	0.3867
Trypanosoma brucei	Endonuclease-reverse transcriptase/Reverse transcriptase (RNA-dependent DNA polymerase), putative	0.0031	0.0069	0.0031
Trichomonas vaginalis	reverse transcriptases, putative	0.0031	0.0069	0.027
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.084	0.3197
Brugia malayi	hypothetical protein	0.0031	0.0069	0.0124
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0134	0.084	0.4167
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0031	0.0069	0.0124
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.1688	0.1657
Schistosoma mansoni	hypothetical protein	0.0031	0.0069	0.0031
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Brugia malayi	RNase H family protein	0.0363	0.2548	1
Brugia malayi	reverse transcriptase	0.0031	0.0069	0.0124
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Schistosoma mansoni	hypothetical protein	0.0031	0.0069	0.0031
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Schistosoma mansoni	phosphoglucomutase	0.0363	0.2548	0.252
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Brugia malayi	reverse transcriptase	0.0031	0.0069	0.0124
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0038	0.0126	0.035
Trypanosoma cruzi	ribonuclease H1, putative	0.0363	0.2548	1
Mycobacterium tuberculosis	Possible maturase	0.0031	0.0069	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0248	0.1688	0.6574
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Schistosoma mansoni	carbonic anhydrase	0.0134	0.084	0.0806
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.084	0.0806
Toxoplasma gondii	ribonuclease HI protein	0.0363	0.2548	1
Schistosoma mansoni	protein kinase	0.0031	0.0069	0.0031
Plasmodium falciparum	carbonic anhydrase	0.0134	0.084	1
Schistosoma mansoni	phosphoglucomutase	0.0363	0.2548	0.252
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.1688	0.6574
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Schistosoma mansoni	hypothetical protein	0.0157	0.1008	0.0975
Plasmodium vivax	importin-beta 2, putative	0.0027	0.0038	0.5
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Echinococcus granulosus	carbonic anhydrase	0.0134	0.084	0.3197
Trypanosoma cruzi	ribonuclease H1, putative	0.0363	0.2548	1
Trypanosoma brucei	SLACS reverse transcriptase, putative	0.0031	0.0069	0.0031
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.084	0.3197
Schistosoma mansoni	scy1(yeast) protein kinase-like	0.0031	0.0069	0.0031
Echinococcus multilocularis	carbonic anhydrase	0.0134	0.084	0.3197
Brugia malayi	RNA, U transporter 1	0.0076	0.0405	0.1462
Trypanosoma brucei	ribonuclease H1	0.0363	0.2548	0.252
Trichomonas vaginalis	NeSL-1_NeSL reverse transcriptases, putative	0.0031	0.0069	0.027
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0134	0.084	0.3197
Echinococcus granulosus	RNA directed DNA polymerase	0.0031	0.0069	0.0124
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0248	0.1688	0.1657
Schistosoma mansoni	carbonic anhydrase-related	0.0134	0.084	0.0806
Schistosoma mansoni	hypothetical protein	0.0285	0.1964	0.1933
Echinococcus multilocularis	ribonuclease H1	0.0363	0.2548	1
Echinococcus granulosus	carbonic anhydrase	0.0134	0.084	0.3197
Trypanosoma brucei	ingi protein (ORF1)	0.0394	0.2778	0.2751
Echinococcus granulosus	RNA directed DNA polymerase reverse transcriptase	0.0031	0.0069	0.0124
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0126	0.0088
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	0.0031	0.0069	0.0124
Onchocerca volvulus	Ribonuclease H1 homolog	0.0363	0.2548	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0038	0.0126	0.0088
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0134	0.084	0.3197
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0248	0.1688	0.6625
Brugia malayi	RNase H family protein	0.0363	0.2548	1
Trichomonas vaginalis	reverse transcriptase [C. elegans], putative	0.0031	0.0069	0.027
Schistosoma mansoni	hypothetical protein	0.0157	0.1008	0.0975
Brugia malayi	Pao retrotransposon peptidase family protein	0.0031	0.0069	0.0124
Brugia malayi	hypothetical protein	0.0031	0.0069	0.0124

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase I	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase II	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase IX	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase XII	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase I	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase II	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase IX	ChEMBL.	15908204
Ki (binding)	> 1000 nM	Inhibition constant against human carbonic anhydrase XII	ChEMBL.	15908204

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL370790

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 341024